2-bromo-3-pentoxythietane

C8H15BrOS — CID 134299927

IUPAC2-bromo-3-pentoxythietane
SMILESCCCCCOC1CSC1Br
InChIInChI=1S/C8H15BrOS/c1-2-3-4-5-10-7-6-11-8(7)9/h7-8H,2-6H2,1H3
InChIKeySQRRDEHCCPYTMW-UHFFFAOYSA-N
MW239.18 g/mol
LogP3.03
Rot. Bonds5

About 2-bromo-3-pentoxythietane

2-bromo-3-pentoxythietane (PubChem CID 134299927) has the molecular formula C8H15BrOS and a molecular weight of 239.18 g/mol. Its IUPAC name is 2-bromo-3-pentoxythietane.

Molecular Properties

Compound Name2-bromo-3-pentoxythietane
PubChem CID134299927
Molecular FormulaC8H15BrOS
Molecular Weight239.18 g/mol
Exact Mass238.00
IUPAC Name2-bromo-3-pentoxythietane
SMILESCCCCCOC1CSC1Br
InChIInChI=1S/C8H15BrOS/c1-2-3-4-5-10-7-6-11-8(7)9/h7-8H,2-6H2,1H3
InChIKeySQRRDEHCCPYTMW-UHFFFAOYSA-N
XLogP3.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-pentoxythietane?
The IUPAC name of 2-bromo-3-pentoxythietane (CID 134299927) is 2-bromo-3-pentoxythietane.
What is the SMILES notation for 2-bromo-3-pentoxythietane?
The canonical SMILES for 2-bromo-3-pentoxythietane is CCCCCOC1CSC1Br.
What is the InChIKey of 2-bromo-3-pentoxythietane?
The InChIKey is SQRRDEHCCPYTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrOS/c1-2-3-4-5-10-7-6-11-8(7)9/h7-8H,2-6H2,1H3.
What are the key properties of 2-bromo-3-pentoxythietane?
2-bromo-3-pentoxythietane has a molecular weight of 239.18 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-pentoxythietane is sourced from PubChem (CID 134299927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).